CID 60086978

Butyl 3h-benzotriazole-5-carboxylate

Structural Information

Molecular Formula
C11H13N3O2
SMILES
CCCCOC(=O)C1=CC2=NNN=C2C=C1
InChI
InChI=1S/C11H13N3O2/c1-2-3-6-16-11(15)8-4-5-9-10(7-8)13-14-12-9/h4-5,7H,2-3,6H2,1H3,(H,12,13,14)
InChIKey
DGVPBINPRMFYRR-UHFFFAOYSA-N
Compound name
butyl 2H-benzotriazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

219.10077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.10805 147.9
[M+Na]+ 242.08999 157.3
[M-H]- 218.09349 147.4
[M+NH4]+ 237.13459 164.5
[M+K]+ 258.06393 153.7
[M+H-H2O]+ 202.09803 139.8
[M+HCOO]- 264.09897 168.0
[M+CH3COO]- 278.11462 184.6
[M+Na-2H]- 240.07544 154.1
[M]+ 219.10022 150.9
[M]- 219.10132 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.